==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN/INHIBITOR 23-AUG-11 3ZYH . COMPND 2 MOLECULE: PA-I GALACTOPHILIC LECTIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR R.U.KADAM,M.BERGMANN,M.HURLEY,D.GARG,M.CACCIARINI,M.A.SWIDER . 242 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 60.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 34.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 27 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 2 2 2 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A A 0 0 92 0, 0.0 2,-0.4 0, 0.0 116,-0.2 0.000 360.0 360.0 360.0 156.8 2.9 -28.7 -5.5 2 2 A W E -A 116 0A 36 114,-2.6 114,-2.6 2,-0.0 2,-0.4 -0.991 360.0-179.0-135.9 139.1 1.5 -27.3 -8.7 3 3 A K E +A 115 0A 153 -2,-0.4 2,-0.3 112,-0.2 112,-0.2 -0.995 26.9 125.5-135.3 133.1 0.0 -28.8 -11.8 4 4 A G E -A 114 0A 18 110,-1.9 110,-2.7 -2,-0.4 2,-0.3 -0.985 52.6 -86.4-169.1 176.7 -1.2 -26.8 -14.7 5 5 A E E -A 113 0A 90 -2,-0.3 2,-0.6 108,-0.2 108,-0.2 -0.762 24.2-155.2 -97.7 142.3 -1.2 -26.1 -18.4 6 6 A V E -A 112 0A 1 106,-2.6 106,-1.9 -2,-0.3 2,-0.2 -0.952 18.5-141.6-117.5 108.5 1.3 -23.7 -20.1 7 7 A L E > -A 111 0A 82 -2,-0.6 3,-1.7 104,-0.2 91,-0.4 -0.500 6.9-140.2 -75.4 133.5 -0.1 -22.3 -23.3 8 8 A A T 3 S+ 0 0 0 102,-2.3 -1,-0.1 1,-0.3 103,-0.1 0.807 103.9 51.8 -59.9 -31.6 2.3 -21.9 -26.2 9 9 A N T 3 S+ 0 0 80 101,-0.4 2,-1.2 99,-0.2 -1,-0.3 0.348 80.4 106.5 -89.1 8.1 0.6 -18.6 -27.2 10 10 A N X + 0 0 47 -3,-1.7 3,-0.6 1,-0.2 88,-0.4 -0.706 44.8 179.3 -92.1 92.8 0.8 -17.1 -23.6 11 11 A E T 3 S+ 0 0 92 -2,-1.2 -1,-0.2 1,-0.3 89,-0.1 0.829 78.0 52.1 -67.1 -34.2 3.6 -14.5 -24.0 12 12 A A T 3 S- 0 0 89 1,-0.2 -1,-0.3 85,-0.0 -2,-0.1 0.720 111.4-127.8 -76.2 -20.1 3.5 -13.3 -20.4 13 13 A G < - 0 0 10 -3,-0.6 2,-0.7 -6,-0.1 84,-0.2 -0.067 21.3 -71.9 94.1 163.5 3.8 -16.8 -19.2 14 14 A Q E -E 96 0B 62 82,-3.0 82,-2.6 -4,-0.1 2,-0.3 -0.860 42.5-144.2 -98.2 112.2 1.9 -19.0 -16.7 15 15 A V E -E 95 0B 86 -2,-0.7 80,-0.2 80,-0.2 2,-0.2 -0.563 19.0-157.7 -73.7 134.7 2.4 -18.0 -13.1 16 16 A T E - 0 0 11 78,-2.3 78,-0.1 -2,-0.3 -14,-0.0 -0.530 28.5-113.3-104.3 178.0 2.4 -21.0 -10.7 17 17 A S E S+ 0 0 78 -2,-0.2 2,-0.5 76,-0.1 78,-0.1 0.430 83.0 109.8 -88.8 0.9 1.7 -21.3 -7.0 18 18 A I E - 0 0 7 76,-0.3 76,-2.4 2,-0.0 2,-0.7 -0.668 48.2-169.5 -85.4 121.5 5.3 -22.2 -6.4 19 19 A I E -E 93 0B 79 -2,-0.5 2,-0.5 74,-0.2 74,-0.3 -0.950 19.0-142.8-104.9 110.8 7.4 -19.6 -4.6 20 20 A Y E -E 92 0B 4 72,-2.7 72,-2.8 -2,-0.7 3,-0.0 -0.647 23.0-171.4 -74.7 122.4 11.0 -20.8 -4.8 21 21 A N > - 0 0 71 -2,-0.5 3,-2.4 70,-0.2 69,-0.0 -0.805 36.4 -76.2-113.8 155.8 12.8 -19.9 -1.6 22 22 A P T 3 S+ 0 0 107 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.239 119.4 19.2 -50.4 131.0 16.5 -20.2 -0.7 23 23 A G T 3 S+ 0 0 55 1,-0.3 -3,-0.0 63,-0.1 0, 0.0 0.180 90.9 141.9 94.8 -14.9 17.5 -23.8 -0.0 24 24 A D < - 0 0 24 -3,-2.4 62,-0.4 97,-0.1 2,-0.4 -0.260 38.0-156.2 -63.8 143.7 14.6 -25.2 -1.9 25 25 A V - 0 0 23 94,-0.5 94,-3.1 60,-0.1 2,-0.3 -0.982 20.0-176.2-116.6 132.1 15.0 -28.3 -4.0 26 26 A I E -BC 84 118A 0 58,-2.3 58,-3.0 -2,-0.4 2,-0.4 -0.926 19.7-153.9-131.6 156.9 12.4 -28.8 -6.7 27 27 A T E - C 0 117A 2 90,-2.4 90,-2.3 -2,-0.3 2,-0.4 -0.995 12.0-172.3-128.4 135.5 11.4 -31.2 -9.4 28 28 A I E -BC 81 116A 0 53,-2.4 53,-1.3 -2,-0.4 2,-0.4 -0.991 5.8-173.7-125.9 135.6 9.6 -30.4 -12.6 29 29 A V E -BC 80 115A 8 86,-2.0 86,-2.4 -2,-0.4 2,-0.4 -0.994 9.7-172.5-126.0 126.8 8.1 -32.7 -15.2 30 30 A A E + C 0 114A 0 49,-2.7 2,-0.3 -2,-0.4 84,-0.2 -0.937 7.2 170.9-120.6 140.8 6.7 -31.3 -18.4 31 31 A A E + C 0 113A 27 82,-1.7 82,-2.7 -2,-0.4 2,-0.2 -0.949 24.5 59.9-142.3 160.2 4.8 -33.1 -21.2 32 32 A G E - C 0 112A 17 -2,-0.3 2,-0.4 80,-0.2 80,-0.2 -0.647 64.9 -71.3 121.6-168.8 2.8 -32.4 -24.4 33 33 A W E + C 0 111A 60 78,-0.7 78,-1.5 -2,-0.2 2,-0.3 -0.985 42.9 156.9-136.9 133.6 2.9 -30.9 -27.8 34 34 A A E -DC 42 110A 0 8,-2.2 8,-3.0 -2,-0.4 2,-0.3 -0.961 22.0-143.4-152.1 163.0 3.0 -27.3 -29.0 35 35 A S E - C 0 109A 0 74,-2.7 74,-1.9 -2,-0.3 6,-0.1 -0.984 15.3-151.7-135.4 148.5 4.0 -25.2 -31.9 36 36 A Y S S- 0 0 25 -2,-0.3 71,-0.2 72,-0.2 72,-0.2 0.251 88.3 -49.3 -96.0 8.8 5.6 -21.8 -32.5 37 37 A G S S+ 0 0 32 1,-0.5 -2,-0.1 3,-0.3 4,-0.0 -0.124 107.2 98.3 158.8 -50.3 3.8 -21.4 -35.8 38 38 A P S S- 0 0 56 0, 0.0 -1,-0.5 0, 0.0 0, 0.0 -0.080 78.1-113.4 -64.1 166.2 4.2 -24.4 -38.1 39 39 A T S S+ 0 0 144 2,-0.1 -4,-0.0 -4,-0.0 0, 0.0 0.802 97.2 82.2 -70.7 -28.5 1.5 -27.1 -38.5 40 40 A Q S S- 0 0 71 1,-0.0 2,-0.3 131,-0.0 -3,-0.3 -0.208 73.3-142.9 -65.4 161.8 4.0 -29.6 -36.9 41 41 A K - 0 0 53 -6,-0.1 2,-0.3 -5,-0.1 -6,-0.2 -0.959 9.6-158.1-130.4 156.7 4.3 -29.8 -33.1 42 42 A W B -D 34 0A 24 -8,-3.0 -8,-2.2 -2,-0.3 5,-0.1 -0.873 18.3-114.8-128.5 157.8 7.3 -30.3 -30.8 43 43 A G > - 0 0 14 3,-0.3 3,-2.4 -2,-0.3 -10,-0.1 -0.060 54.9 -71.3 -79.4-172.1 7.8 -31.5 -27.2 44 44 A P T 3 S+ 0 0 2 0, 0.0 21,-2.4 0, 0.0 34,-0.2 0.539 128.7 62.7 -67.4 -7.0 9.1 -29.5 -24.3 45 45 A Q B 3 S-H 64 0C 15 1,-0.3 16,-0.5 19,-0.2 19,-0.4 0.500 99.8-147.2 -88.5 -6.3 12.7 -29.4 -25.7 46 46 A G < - 0 0 3 -3,-2.4 2,-0.7 17,-0.6 -3,-0.3 -0.302 38.5 -30.8 77.0-159.3 11.4 -27.5 -28.7 47 47 A D > - 0 0 16 15,-2.9 3,-1.2 1,-0.1 15,-0.5 -0.867 45.1-168.1-106.2 107.0 12.7 -27.7 -32.3 48 48 A R T 3 S+ 0 0 85 -2,-0.7 -1,-0.1 1,-0.2 -2,-0.0 0.557 86.6 55.2 -71.9 -9.3 16.4 -28.5 -32.5 49 49 A E T 3 S+ 0 0 128 2,-0.1 -1,-0.2 12,-0.0 -2,-0.0 0.549 86.1 95.1 -98.8 -10.6 16.5 -27.5 -36.2 50 50 A H S < S- 0 0 54 -3,-1.2 12,-0.4 12,-0.2 -3,-0.1 -0.692 75.6-121.2 -90.5 130.6 15.1 -24.0 -36.0 51 51 A P - 0 0 78 0, 0.0 2,-0.6 0, 0.0 -2,-0.1 -0.362 26.7-109.6 -67.3 145.1 17.5 -21.0 -35.7 52 52 A D + 0 0 71 1,-0.1 9,-0.0 6,-0.1 6,-0.0 -0.684 38.6 175.7 -73.8 114.7 17.3 -18.7 -32.7 53 53 A Q S S- 0 0 132 -2,-0.6 -1,-0.1 -3,-0.0 48,-0.0 -0.090 76.2 -43.9-115.8 30.7 15.9 -15.5 -34.1 54 54 A G S S- 0 0 34 47,-0.1 46,-0.1 1,-0.1 4,-0.1 0.706 79.0-177.5 111.5 36.6 15.6 -13.5 -30.8 55 55 A L - 0 0 7 46,-0.2 46,-0.2 1,-0.1 3,-0.2 -0.237 38.0-121.5 -63.3 151.6 14.2 -16.1 -28.3 56 56 A I S S+ 0 0 46 44,-1.6 18,-0.4 1,-0.2 2,-0.4 0.697 108.4 40.0 -66.5 -18.2 13.5 -15.1 -24.8 57 57 A C > - 0 0 1 3,-0.2 3,-1.0 43,-0.1 -1,-0.2 -0.922 62.9-173.9-133.8 111.5 15.9 -17.8 -23.8 58 58 A H T 3 S+ 0 0 128 -2,-0.4 -1,-0.1 1,-0.2 -6,-0.1 0.495 82.8 66.4 -79.7 -2.8 19.1 -18.3 -25.9 59 59 A D T 3 S+ 0 0 134 2,-0.1 2,-0.3 15,-0.1 -1,-0.2 0.247 101.7 47.5-103.6 12.1 20.0 -21.5 -23.9 60 60 A A S < S- 0 0 13 -3,-1.0 -3,-0.2 4,-0.1 3,-0.1 -0.966 90.1 -96.5-143.7 159.7 17.0 -23.5 -25.1 61 61 A F > - 0 0 78 -16,-0.5 3,-2.0 -2,-0.3 38,-0.2 -0.282 50.4 -84.0 -71.5 159.6 15.5 -24.2 -28.6 62 62 A C T 3 S+ 0 0 1 -15,-0.5 -15,-2.9 -12,-0.4 38,-0.2 -0.464 121.0 27.2 -56.0 130.6 12.5 -22.4 -30.0 63 63 A G T 3 S+ 0 0 0 36,-3.0 -17,-0.6 1,-0.3 -1,-0.3 0.435 92.7 130.5 89.5 0.9 9.4 -24.1 -28.6 64 64 A A B < -H 45 0C 0 -3,-2.0 35,-2.6 -19,-0.4 2,-0.4 -0.475 64.0-108.0 -81.1 156.9 11.1 -25.3 -25.4 65 65 A L E +F 98 0B 0 -21,-2.4 13,-2.8 33,-0.2 12,-2.3 -0.727 46.1 169.1 -82.1 130.4 9.7 -24.8 -21.9 66 66 A V E -FG 97 76B 0 31,-2.7 31,-2.8 -2,-0.4 2,-0.3 -0.786 13.6-154.9-130.2 176.3 11.6 -22.2 -19.9 67 67 A M E -FG 96 75B 0 8,-2.0 8,-2.5 -2,-0.2 2,-0.4 -0.972 11.1-145.0-148.1 161.6 10.9 -20.4 -16.6 68 68 A K E -F 95 0B 85 27,-2.3 27,-2.6 -2,-0.3 2,-0.5 -0.977 11.5-152.2-124.4 146.1 11.6 -17.3 -14.6 69 69 A I E > -F 94 0B 1 4,-0.4 3,-1.7 -2,-0.4 22,-0.4 -0.972 65.5 -50.4-119.5 114.5 12.0 -17.3 -10.9 70 70 A G T 3 S- 0 0 28 23,-2.7 22,-0.2 -2,-0.5 25,-0.1 -0.388 124.8 -17.3 53.7-125.9 11.1 -13.9 -9.4 71 71 A N T 3 S+ 0 0 173 20,-0.4 -1,-0.2 -2,-0.1 21,-0.1 0.001 105.3 127.4-100.0 30.3 13.0 -11.3 -11.4 72 72 A S < - 0 0 25 -3,-1.7 3,-0.1 1,-0.1 2,-0.1 -0.268 63.8-104.8 -75.2 165.7 15.5 -13.7 -12.9 73 73 A G - 0 0 54 1,-0.2 -4,-0.4 -5,-0.1 -1,-0.1 -0.292 60.8 -63.4 -72.8 175.7 16.3 -14.1 -16.5 74 74 A T - 0 0 33 -18,-0.4 -6,-0.2 -6,-0.1 -1,-0.2 -0.354 50.2-163.7 -67.3 142.9 15.0 -17.1 -18.4 75 75 A I E -G 67 0B 30 -8,-2.5 -8,-2.0 -3,-0.1 2,-0.1 -0.998 25.1-111.8-128.1 129.3 16.2 -20.6 -17.2 76 76 A P E +G 66 0B 34 0, 0.0 -10,-0.2 0, 0.0 -16,-0.0 -0.372 37.8 165.8 -62.1 135.8 15.7 -23.7 -19.4 77 77 A V > + 0 0 2 -12,-2.3 3,-2.1 -33,-0.2 -11,-0.2 0.664 13.4 162.0-111.2 -43.8 13.3 -26.3 -18.2 78 78 A N T 3 S- 0 0 43 -13,-2.8 -33,-0.1 1,-0.3 3,-0.1 -0.360 79.0 -11.1 54.7-130.0 12.8 -28.5 -21.3 79 79 A T T 3 S- 0 0 2 1,-0.3 -49,-2.7 -50,-0.1 -1,-0.3 0.655 125.0 -73.5 -74.3 -15.2 11.4 -31.9 -20.2 80 80 A G E < -B 29 0A 12 -3,-2.1 2,-0.4 -51,-0.2 -1,-0.3 -0.862 38.6 -93.1 149.3 177.4 12.0 -31.1 -16.6 81 81 A L E -B 28 0A 23 -53,-1.3 -53,-2.4 -2,-0.3 2,-0.6 -0.991 27.1-145.0-130.8 137.5 14.4 -30.6 -13.7 82 82 A F E S- 0 0 39 -2,-0.4 -55,-0.2 -55,-0.2 156,-0.0 -0.904 75.3 -30.7-112.7 112.6 15.3 -33.4 -11.2 83 83 A R E S+ 0 0 100 -2,-0.6 2,-0.3 1,-0.2 -56,-0.2 0.939 92.9 180.0 46.0 59.0 16.0 -32.4 -7.6 84 84 A W E -B 26 0A 51 -58,-3.0 -58,-2.3 -3,-0.2 2,-0.4 -0.664 23.5-156.9 -99.2 141.7 17.2 -29.0 -8.8 85 85 A V - 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